14beta,16beta-Dihydroxy-3beta-methoxy-5alpha-card-20(22)-enolide

ID: ALA4565716

Chembl Id: CHEMBL4565716

PubChem CID: 155554241

Max Phase: Preclinical

Molecular Formula: C24H36O5

Molecular Weight: 404.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CO[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C4=CC(=O)OC4)[C@@H](O)C[C@]32O)C1

Standard InChI:  InChI=1S/C24H36O5/c1-22-8-6-16(28-3)11-15(22)4-5-18-17(22)7-9-23(2)21(14-10-20(26)29-13-14)19(25)12-24(18,23)27/h10,15-19,21,25,27H,4-9,11-13H2,1-3H3/t15-,16-,17-,18+,19-,21-,22-,23+,24-/m0/s1

Standard InChI Key:  YOKFBOQWWOSYEA-GLPFISCBSA-N

Alternative Forms

1. Parent:

   

   ALA4565716

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 404.55

Molecular Weight (Monoisotopic): 404.2563

AlogP: 3.23

#Rotatable Bonds: 2

Polar Surface Area: 75.99

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.53

CX Basic pKa: ┄

CX LogP: 2.33

CX LogD: 2.33

Aromatic Rings: ┄

Heavy Atoms: 29

QED Weighted: 0.69

Np Likeness Score: 3.04

References

1. Michalak K, Rárová L, Kubala M, Čechová P, Strnad M, Wicha J..  (2019)  Synthesis and evaluation of cytotoxic and Na⁺/K⁺-ATP-ase inhibitory activity of selected 5α-oleandrigenin derivatives.,  180  [PMID:31325787] [10.1016/j.ejmech.2019.07.028]

Source

Source(1):

• Scientific Literature